N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide

C29H34N2O — CID 54585226

IUPACN-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccccc1-c1ccccc1)C1Cc2ccccc2C1
InChIInChI=1S/C29H34N2O/c1-2-19-31(26-21-24-14-6-7-15-25(24)22-26)20-11-10-18-30-29(32)28-17-9-8-16-27(28)23-12-4-3-5-13-23/h3-9,12-17,26H,2,10-11,18-22H2,1H3,(H,30,32)
InChIKeyXRULCQHWXQPNKY-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.74
Rot. Bonds10

About N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide

N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide (PubChem CID 54585226) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide
PubChem CID54585226
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC NameN-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccccc1-c1ccccc1)C1Cc2ccccc2C1
InChIInChI=1S/C29H34N2O/c1-2-19-31(26-21-24-14-6-7-15-25(24)22-26)20-11-10-18-30-29(32)28-17-9-8-16-27(28)23-12-4-3-5-13-23/h3-9,12-17,26H,2,10-11,18-22H2,1H3,(H,30,32)
InChIKeyXRULCQHWXQPNKY-UHFFFAOYSA-N
XLogP5.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide (CID 54585226) is N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide is CCCN(CCCCNC(=O)c1ccccc1-c1ccccc1)C1Cc2ccccc2C1.
What is the InChIKey of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide?
The InChIKey is XRULCQHWXQPNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O/c1-2-19-31(26-21-24-14-6-7-15-25(24)22-26)20-11-10-18-30-29(32)28-17-9-8-16-27(28)23-12-4-3-5-13-23/h3-9,12-17,26H,2,10-11,18-22H2,1H3,(H,30,32).
What are the key properties of N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide?
N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide has a molecular weight of 426.60 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-2-phenylbenzamide is sourced from PubChem (CID 54585226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).